2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H26BrCl2FN2O6 — CID 3633366

About 2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3633366) has the molecular formula C34H26BrCl2FN2O6 and a molecular weight of 728.40 g/mol. Its IUPAC name is 2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3633366
• Molecular Formula: C34H26BrCl2FN2O6
• Molecular Weight: 728.40 g/mol
• Exact Mass: 726.03
• IUPAC Name: 2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(Cc5ccccc5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)cc(Br)c1O
• InChI: InChI=1S/C34H26BrCl2FN2O6/c1-46-25-14-18(13-24(35)28(25)41)27-21-11-12-22-26(30(43)39(29(22)42)16-17-5-3-2-4-6-17)23(21)15-33(36)31(44)40(32(45)34(27,33)37)20-9-7-19(38)8-10-20/h2-11,13-14,22-23,26-27,41H,12,15-16H2,1H3
• InChIKey: LEKDLVIHCVDCMO-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.40
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3633366) is 2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(Cc5ccccc5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)cc(Br)c1O.

What is the InChIKey of 2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is LEKDLVIHCVDCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BrCl2FN2O6/c1-46-25-14-18(13-24(35)28(25)41)27-21-11-12-22-26(30(43)39(29(22)42)16-17-5-3-2-4-6-17)23(21)15-33(36)31(44)40(32(45)34(27,33)37)20-9-7-19(38)8-10-20/h2-11,13-14,22-23,26-27,41H,12,15-16H2,1H3.

What are the key properties of 2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 728.40 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3633366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).